(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid

C12H22O12 — CID 66793908

IUPAC(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
SMILESO=C(O)[C@@](O)(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O12/c13-1-3(15)5(16)9(20)12(23,11(21)22)10-8(19)7(18)6(17)4(2-14)24-10/h3-10,13-20,23H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7+,8-,9+,10?,12+/m1/s1
InChIKeyUVIBIHXLKFBTAF-VFJCRJIJSA-N
MW358.30 g/mol
LogP-6.28
Rot. Bonds7

About (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid (PubChem CID 66793908) has the molecular formula C12H22O12 and a molecular weight of 358.30 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
PubChem CID66793908
Molecular FormulaC12H22O12
Molecular Weight358.30 g/mol
Exact Mass358.11
IUPAC Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
SMILESO=C(O)[C@@](O)(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O12/c13-1-3(15)5(16)9(20)12(23,11(21)22)10-8(19)7(18)6(17)4(2-14)24-10/h3-10,13-20,23H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7+,8-,9+,10?,12+/m1/s1
InChIKeyUVIBIHXLKFBTAF-VFJCRJIJSA-N
XLogP-6.28
TPSA228.60 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.30
LogP ≤ 5-6.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
The IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid (CID 66793908) is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid.
What is the SMILES notation for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
The canonical SMILES for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid is O=C(O)[C@@](O)(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
The InChIKey is UVIBIHXLKFBTAF-VFJCRJIJSA-N. The full InChI is InChI=1S/C12H22O12/c13-1-3(15)5(16)9(20)12(23,11(21)22)10-8(19)7(18)6(17)4(2-14)24-10/h3-10,13-20,23H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7+,8-,9+,10?,12+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid has a molecular weight of 358.30 g/mol, XLogP of -6.28, 7 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid is sourced from PubChem (CID 66793908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).